Metabolite Hydroxyterbinafine

Name
Hydroxyterbinafine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 307.4293
Monoisotopic: 307.193614427
Chemical Formula
C21H25NO
InChI Key
GPEJUKJZTGFNKY-XBXARRHUSA-N
InChI
InChI=1S/C21H25NO/c1-21(2,17-23)14-7-4-8-15-22(3)16-19-12-9-11-18-10-5-6-13-20(18)19/h4-6,8-13,23H,15-17H2,1-3H3/b8-4+
IUPAC Name
(5E)-2,2-dimethyl-7-{methyl[(naphthalen-1-yl)methyl]amino}hept-5-en-3-yn-1-ol
SMILES
CN(C\C=C\C#CC(C)(C)CO)CC1=CC=CC2=CC=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-1930000000-1741131965fab9d0957d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-3779000000-0427040dfa8a2dbe4f20
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-1900000000-1b68172b10a500665b7a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0229000000-8c9d97022cbee8e89832
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ac3-1931000000-8a124e26b738846b13e9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1900000000-afacbd6da962824c5331
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9620000000-30763407c0ce0d60d270
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-200.5381798
predicted
DarkChem Lite v0.1.0
[M-H]-167.81248
predicted
DeepCCS 1.0 (2019)
[M+H]+200.4290798
predicted
DarkChem Lite v0.1.0
[M+H]+170.17049
predicted
DeepCCS 1.0 (2019)
[M+Na]+200.2456798
predicted
DarkChem Lite v0.1.0
[M+Na]+176.26363
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060890
ChemSpider
10669740
ChEBI
174203
ZINC
ZINC000022061237
Predicted Properties
PropertyValueSource
Water Solubility0.00233 mg/mLALOGPS
logP4.86ALOGPS
logP4.25Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)17.15Chemaxon
pKa (Strongest Basic)8.86Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area23.47 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity99.85 m3·mol-1Chemaxon
Polarizability36.56 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon